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@article{DBLP:journals/jcisd/AbdoCMS010,
author = {Ammar Abdo and
Beining Chen and
Christoph M{\"{u}}ller and
Naomie Salim and
Peter Willett},
title = {Ligand-Based Virtual Screening Using Bayesian Networks},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {6},
pages = {1012--1020},
year = {2010},
url = {https://doi.org/10.1021/ci100090p},
doi = {10.1021/CI100090P},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AbdoCMS010.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AgarwalDS10,
author = {Shivani Agarwal and
Deepak Dugar and
Shiladitya Sengupta},
title = {Ranking Chemical Structures for Drug Discovery: {A} New Machine Learning
Approach},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {5},
pages = {716--731},
year = {2010},
url = {https://doi.org/10.1021/ci9003865},
doi = {10.1021/CI9003865},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AgarwalDS10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AhmedVB10,
author = {Hany E. A. Ahmed and
Martin Vogt and
J{\"{u}}rgen Bajorath},
title = {Design and Evaluation of Bonded Atom Pair Descriptors},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {4},
pages = {487--499},
year = {2010},
url = {https://doi.org/10.1021/ci900512g},
doi = {10.1021/CI900512G},
timestamp = {Mon, 30 Nov 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AhmedVB10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Al-ShaerT10,
author = {Mahmoud A. Al{-}Sha'er and
Mutasem O. Taha},
title = {Elaborate Ligand-Based Modeling Reveals New Nanomolar Heat Shock Protein
90{\(\alpha\)} Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {9},
pages = {1706--1723},
year = {2010},
url = {https://doi.org/10.1021/ci100222k},
doi = {10.1021/CI100222K},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Al-ShaerT10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Al-Sharrah10,
author = {Ghanima Al{-}Sharrah},
title = {Ranking Using the Copeland Score: {A} Comparison with the Hasse Diagram},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {5},
pages = {785--791},
year = {2010},
url = {https://doi.org/10.1021/ci100064q},
doi = {10.1021/CI100064Q},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Al-Sharrah10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Alzate-MoralesC10,
author = {Jans H. Alzate{-}Morales and
Julio Caballero},
title = {Computational Study of the Interactions between Guanine Derivatives
and Cyclin-Dependent Kinase 2 {(CDK2)} by CoMFA and {QM/MM}},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {1},
pages = {110--122},
year = {2010},
url = {https://doi.org/10.1021/ci900302z},
doi = {10.1021/CI900302Z},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Alzate-MoralesC10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Alzate-MoralesJC10,
author = {Jans H. Alzate{-}Morales and
Ariela Vergara Jaque and
Julio Caballero},
title = {Computational Study on the Interaction of {N1} Substituted Pyrazole
Derivatives with B-Raf Kinase: An Unusual Water Wire Hydrogen-Bond
Network and Novel Interactions at the Entrance of the Active Site},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {6},
pages = {1101--1112},
year = {2010},
url = {https://doi.org/10.1021/ci100049h},
doi = {10.1021/CI100049H},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Alzate-MoralesJC10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ArifH010,
author = {Shereena M. Arif and
John D. Holliday and
Peter Willett},
title = {Inverse Frequency Weighting of Fragments for Similarity-Based Virtual
Screening},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {8},
pages = {1340--1349},
year = {2010},
url = {https://doi.org/10.1021/ci1001235},
doi = {10.1021/CI1001235},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ArifH010.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BaldiN10,
author = {Pierre Baldi and
Ramzi Nasr},
title = {When is Chemical Similarity Significant? The Statistical Distribution
of Chemical Similarity Scores and Its Extreme Values},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {7},
pages = {1205--1222},
year = {2010},
url = {https://doi.org/10.1021/ci100010v},
doi = {10.1021/CI100010V},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BaldiN10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BatistaTB10,
author = {Jos{\'{e}} Batista and
Lu Tan and
J{\"{u}}rgen Bajorath},
title = {Atom-Centered Interacting Fragments and Similarity Search Applications},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {1},
pages = {79--86},
year = {2010},
url = {https://doi.org/10.1021/ci9004223},
doi = {10.1021/CI9004223},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BatistaTB10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BeaversMSPDCHS10,
author = {Mary Pat Beavers and
Michael C. Myers and
Parag P. Shah and
Jeremy E. Purvis and
Scott L. Diamond and
Barry S. Cooperman and
Donna M. Huryn and
Amos B. Smith III},
title = {Molecular Docking of Cathepsin {L} Inhibitors in the Binding Site
of Papain},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {12},
pages = {2274},
year = {2010},
url = {https://doi.org/10.1021/ci100114e},
doi = {10.1021/CI100114E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BeaversMSPDCHS10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BenoL10,
author = {Brett R. Beno and
David R. Langley},
title = {{MORPH:} {A} New Tool for Ligand Design},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {6},
pages = {1159--1164},
year = {2010},
url = {https://doi.org/10.1021/ci9004964},
doi = {10.1021/CI9004964},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BenoL10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BentzienHKBDEW10,
author = {J{\"{o}}rg Bentzien and
Eugene R. Hickey and
Raymond A. Kemper and
Mark L. Brewer and
Jane D. Dyekj{\ae}r and
Stephen P. East and
Mark Whittaker},
title = {An in Silico Method for Predicting Ames Activities of Primary Aromatic
Amines by Calculating the Stabilities of Nitrenium Ions},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {2},
pages = {274--297},
year = {2010},
url = {https://doi.org/10.1021/ci900378x},
doi = {10.1021/CI900378X},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BentzienHKBDEW10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BerglundH10,
author = {Anders Berglund and
Richard D. Head},
title = {{PZIM:} {A} Method for Similarity Searching Using Atom Environments
and 2D Alignment},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {10},
pages = {1790--1795},
year = {2010},
url = {https://doi.org/10.1021/ci1002075},
doi = {10.1021/CI1002075},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BerglundH10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BertacciniWTL10,
author = {Edward J. Bertaccini and
Bj{\"{o}}rn Wallner and
James R. Trudell and
Erik Lindahl},
title = {Modeling Anesthetic Binding Sites within the Glycine Alpha One Receptor
Based on Prokaryotic Ion Channel Templates: The Problem with {TM4}},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {12},
pages = {2248--2255},
year = {2010},
url = {https://doi.org/10.1021/ci100266c},
doi = {10.1021/CI100266C},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BertacciniWTL10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BrylinskiS10,
author = {Michal Brylinski and
Jeffrey Skolnick},
title = {Comprehensive Structural and Functional Characterization of the Human
Kinome by Protein Structure Modeling and Ligand Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {10},
pages = {1839--1854},
year = {2010},
url = {https://doi.org/10.1021/ci100235n},
doi = {10.1021/CI100235N},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BrylinskiS10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BuchHGAF10,
author = {Ignasi Buch and
Matt J. Harvey and
Toni Giorgino and
David P. Anderson and
Gianni De Fabritiis},
title = {High-Throughput All-Atom Molecular Dynamics Simulations Using Distributed
Computing},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {3},
pages = {397--403},
year = {2010},
url = {https://doi.org/10.1021/ci900455r},
doi = {10.1021/CI900455R},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BuchHGAF10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Campagna-SlaterAZS10,
author = {Val{\'{e}}rie Campagna{-}Slater and
Andrew G. Arrowsmith and
Yong Zhao and
Matthieu Schapira},
title = {Pharmacophore Screening of the Protein Data Bank for Specific Binding
Site Chemistry},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {3},
pages = {358--367},
year = {2010},
url = {https://doi.org/10.1021/ci900427b},
doi = {10.1021/CI900427B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Campagna-SlaterAZS10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CarlKVJ10,
author = {Nejc Carl and
Janez Konc and
Blaz Vehar and
Dusanka Janezic},
title = {Protein-Protein Binding Site Prediction by Local Structural Alignment},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {10},
pages = {1906--1913},
year = {2010},
url = {https://doi.org/10.1021/ci100265x},
doi = {10.1021/CI100265X},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CarlKVJ10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChanL10,
author = {Shek Ling Chan and
Paul Labute},
title = {Training a Scoring Function for the Alignment of Small Molecules},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {9},
pages = {1724--1735},
year = {2010},
url = {https://doi.org/10.1021/ci100227h},
doi = {10.1021/CI100227H},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChanL10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenF10,
author = {I{-}Jen Chen and
Nicolas Foloppe},
title = {Drug-like Bioactive Structures and Conformational Coverage with the
LigPrep/ConfGen Suite: Comparison to Programs {MOE} and Catalyst},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {5},
pages = {822--839},
year = {2010},
url = {https://doi.org/10.1021/ci100026x},
doi = {10.1021/CI100026X},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChenF10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenTWJSZ10,
author = {Zhi Chen and
Guanghui Tian and
Zhen Wang and
Hualiang Jiang and
Jingshan Shen and
Weiliang Zhu},
title = {Multiple Pharmacophore Models Combined with Molecular Docking: {A}
Reliable Way for Efficiently Identifying Novel {PDE4} Inhibitors with
High Structural Diversity},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {4},
pages = {615--625},
year = {2010},
url = {https://doi.org/10.1021/ci9004173},
doi = {10.1021/CI9004173},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ChenTWJSZ10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenYE10,
author = {Hongming Chen and
Yidong Yang and
Ola Engkvist},
title = {Molecular Topology Analysis of the Differences between Drugs, Clinical
Candidate Compounds, and Bioactive Molecules},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {12},
pages = {2141--2150},
year = {2010},
url = {https://doi.org/10.1021/ci1002558},
doi = {10.1021/CI1002558},
timestamp = {Fri, 16 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChenYE10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChengN10,
author = {Shu Cheng and
Masha Y. Niv},
title = {Molecular Dynamics Simulations and Elastic Network Analysis of Protein
Kinase {B} (Akt/PKB) Inactivation},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {9},
pages = {1602--1610},
year = {2010},
url = {https://doi.org/10.1021/ci100076j},
doi = {10.1021/CI100076J},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChengN10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChoiDNR10,
author = {Joo{-}Young Choi and
Melissa J. Davis and
Andrew F. Newman and
Mark A. Ragan},
title = {A Semantic Web Ontology for Small Molecules and Their Biological Targets},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {5},
pages = {732--741},
year = {2010},
url = {https://doi.org/10.1021/ci900461j},
doi = {10.1021/CI900461J},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChoiDNR10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChuprinaLDBS10,
author = {Alexander Chuprina and
Oleg Lukin and
Robert Demoiseaux and
Alexander Buzko and
Alexander Shivanyuk},
title = {Drug- and Lead-likeness, Target Class, and Molecular Diversity Analysis
of 7.9 Million Commercially Available Organic Compounds Provided by
29 Suppliers},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {4},
pages = {470--479},
year = {2010},
url = {https://doi.org/10.1021/ci900464s},
doi = {10.1021/CI900464S},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChuprinaLDBS10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Clark10,
author = {Alex M. Clark},
title = {2D Depiction of Fragment Hierarchies},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {1},
pages = {37--46},
year = {2010},
url = {https://doi.org/10.1021/ci900350h},
doi = {10.1021/CI900350H},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Clark10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ColemanS10,
author = {Ryan G. Coleman and
Kim A. Sharp},
title = {Protein Pockets: Inventory, Shape, and Comparison},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {4},
pages = {589--603},
year = {2010},
url = {https://doi.org/10.1021/ci900397t},
doi = {10.1021/CI900397T},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ColemanS10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CollarLW10,
author = {Catharine Collar and
Moses Lee and
W. David Wilson},
title = {Setting Anchor in the Minor Groove: in Silico Investigation into Formamido
\emph{N-}Methylpyrrole and \emph{N-}Methylimidazole Polyamides Bound
by Cognate {DNA} Sequences},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {9},
pages = {1611--1622},
year = {2010},
url = {https://doi.org/10.1021/ci100191a},
doi = {10.1021/CI100191A},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CollarLW10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CrabtreeMK10,
author = {John D. Crabtree and
Dinesh P. Mehta and
Tina M. Kouri},
title = {An Open-Source Java Platform for Automated Reaction Mapping},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {9},
pages = {1751--1756},
year = {2010},
url = {https://doi.org/10.1021/ci100061d},
doi = {10.1021/CI100061D},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CrabtreeMK10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CraigES10,
author = {Ian R. Craig and
Jonathan W. Essex and
Katrin Spiegel},
title = {Ensemble Docking into Multiple Crystallographically Derived Protein
Structures: An Evaluation Based on the Statistical Analysis of Enrichments},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {4},
pages = {511--524},
year = {2010},
url = {https://doi.org/10.1021/ci900407c},
doi = {10.1021/CI900407C},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CraigES10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CrossBCBC10,
author = {Simon Cross and
Massimo Baroni and
Emanuele Carosati and
Paolo Benedetti and
S{\'{e}}rgio Clementi},
title = {{FLAP:} {GRID} Molecular Interaction Fields in Virtual Screening.
Validation using the {DUD} Data Set},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {8},
pages = {1442--1450},
year = {2010},
url = {https://doi.org/10.1021/ci100221g},
doi = {10.1021/CI100221G},
timestamp = {Mon, 03 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CrossBCBC10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CuiWCCGZCHJ10,
author = {Wei Cui and
Zhuo Wei and
Quan Chen and
Yuanhua Cheng and
Lingling Geng and
Jian Zhang and
Jianhua Chen and
Tingjun Hou and
Mingjuan Ji},
title = {Structure-Based Design of Peptides against {G3BP} with Cytotoxicity
on Tumor Cells},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {3},
pages = {380--387},
year = {2010},
url = {https://doi.org/10.1021/ci900404p},
doi = {10.1021/CI900404P},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CuiWCCGZCHJ10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CulpJM10,
author = {Mark Vere Culp and
Kjell Johnson and
George Michailidis},
title = {The Ensemble Bridge Algorithm: {A} New Modeling Tool for Drug Discovery
Problems},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {2},
pages = {309--316},
year = {2010},
url = {https://doi.org/10.1021/ci9003392},
doi = {10.1021/CI9003392},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CulpJM10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DamewoodLM10,
author = {James R. Damewood and
Charles L. Lerman and
Brian B. Masek},
title = {NovoFLAP: {A} Ligand-Based De Novo Design Approach for the Generation
of Medicinally Relevant Ideas},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {7},
pages = {1296--1303},
year = {2010},
url = {https://doi.org/10.1021/ci100080r},
doi = {10.1021/CI100080R},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DamewoodLM10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DasKB10,
author = {Sourav Das and
Michael P. Krein and
Curt M. Breneman},
title = {Binding Affinity Prediction with Property-Encoded Shape Distribution
Signatures},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {2},
pages = {298--308},
year = {2010},
url = {https://doi.org/10.1021/ci9004139},
doi = {10.1021/CI9004139},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DasKB10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DeursenBR10,
author = {Ruud van Deursen and
Lorenz C. Blum and
Jean{-}Louis Reymond},
title = {A Searchable Map of PubChem},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {11},
pages = {1924--1934},
year = {2010},
url = {https://doi.org/10.1021/ci100237q},
doi = {10.1021/CI100237Q},
timestamp = {Fri, 27 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DeursenBR10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DevereuxM10,
author = {Michael Devereux and
Markus Meuwly},
title = {Force Field Optimization using Dynamics and Ensemble Averaged Data:
Vibrational Spectra and Relaxation in Bound MbCO},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {3},
pages = {349--357},
year = {2010},
url = {https://doi.org/10.1021/ci9004404},
doi = {10.1021/CI9004404},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DevereuxM10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DeziCMBPCMP10,
author = {Cristina Dezi and
Andrea Carotti and
Matteo Magnani and
Massimo Baroni and
Alessandro Padova and
Gabriele Cruciani and
Antonio Macchiarulo and
Roberto Pellicciari},
title = {Molecular Interaction Fields and 3D-QSAR Studies of p53-MDM2 Inhibitors
Suggest Additional Features of Ligand-Target Interaction},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {8},
pages = {1451--1465},
year = {2010},
url = {https://doi.org/10.1021/ci100113p},
doi = {10.1021/CI100113P},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DeziCMBPCMP10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DimitropoulosPDSS10,
author = {Nikolaos Dimitropoulos and
Athanasios Papakyriakou and
Georgios A. Dalkas and
Edward D. Sturrock and
Georgios Spyroulias},
title = {A Computational Approach to the Study of the Binding Mode of Dual
{ACE/NEP} Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {3},
pages = {388--396},
year = {2010},
url = {https://doi.org/10.1021/ci9005047},
doi = {10.1021/CI9005047},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DimitropoulosPDSS10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DingYD10,
author = {Feng Ding and
Shuangye Yin and
Nikolay V. Dokholyan},
title = {Rapid Flexible Docking Using a Stochastic Rotamer Library of Ligands},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {9},
pages = {1623--1632},
year = {2010},
url = {https://doi.org/10.1021/ci100218t},
doi = {10.1021/CI100218T},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DingYD10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DongECZ10,
author = {Xialan Dong and
Jerry Osagie Ebalunode and
Sung Jin Cho and
Weifan Zheng},
title = {A Novel Structure-Based Multimode {QSAR} Method Affords Predictive
Models for Phosphodiesterase Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {2},
pages = {240--250},
year = {2010},
url = {https://doi.org/10.1021/ci900283j},
doi = {10.1021/CI900283J},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DongECZ10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DoudouSHSB10,
author = {Slimane Doudou and
Raman Sharma and
Richard H. Henchman and
David W. Sheppard and
Neil A. Burton},
title = {Inhibitors of {PIM-1} Kinase: {A} Computational Analysis of the Binding
Free Energies of a Range of Imidazo [1, 2-b] Pyridazines},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {3},
pages = {368--379},
year = {2010},
url = {https://doi.org/10.1021/ci9003514},
doi = {10.1021/CI9003514},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DoudouSHSB10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DowningHMMRSTT10,
author = {Jim Downing and
Matt J. Harvey and
Peter B. Morgan and
Peter Murray{-}Rust and
Henry S. Rzepa and
Diana C. Stewart and
Alan P. Tonge and
Joe Townsend},
title = {SPECTRa-T: Machine-Based Data Extraction and Semantic Searching of
Chemistry e-Theses},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {2},
pages = {251--261},
year = {2010},
url = {https://doi.org/10.1021/ci9003688},
doi = {10.1021/CI9003688},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DowningHMMRSTT10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DurrantM10,
author = {Jacob D. Durrant and
James Andrew McCammon},
title = {NNScore: {A} Neural-Network-Based Scoring Function for the Characterization
of Protein-Ligand Complexes},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {10},
pages = {1865--1871},
year = {2010},
url = {https://doi.org/10.1021/ci100244v},
doi = {10.1021/CI100244V},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DurrantM10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/EsqueOB10,
author = {Jeremy Esque and
Christophe Oguey and
Alexandre G. de Brevern},
title = {A Novel Evaluation of Residue and Protein Volumes by Means of Laguerre
Tessellation},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {5},
pages = {947--960},
year = {2010},
url = {https://doi.org/10.1021/ci9004892},
doi = {10.1021/CI9004892},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/EsqueOB10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FanUDDKDH10,
author = {Kristi Yi Fan and
Raymond J. Unwalla and
Rajiah Aldrin Denny and
Li Di and
Edward H. Kerns and
David J. Diller and
Christine Humblet},
title = {Insights for Predicting Blood-Brain Barrier Penetration of {CNS} Targeted
Molecules Using {QSPR} Approaches},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {6},
pages = {1123--1133},
year = {2010},
url = {https://doi.org/10.1021/ci900384c},
doi = {10.1021/CI900384C},
timestamp = {Thu, 04 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FanUDDKDH10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FeherW10,
author = {Miklos Feher and
Christopher I. Williams},
title = {Reducing Docking Score Variations Arising from Input Differences},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {9},
pages = {1549--1560},
year = {2010},
url = {https://doi.org/10.1021/ci100204x},
doi = {10.1021/CI100204X},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FeherW10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FeldmanL10,
author = {Howard J. Feldman and
Paul Labute},
title = {Pocket Similarity: Are {\(\alpha\)} Carbons Enough?},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {8},
pages = {1466--1475},
year = {2010},
url = {https://doi.org/10.1021/ci100210c},
doi = {10.1021/CI100210C},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FeldmanL10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FerenczyK10,
author = {Gy{\"{o}}rgy G. Ferenczy and
Gy{\"{o}}rgy M. Keser{\"{u}}},
title = {Enthalpic Efficiency of Ligand Binding},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {9},
pages = {1536--1541},
year = {2010},
url = {https://doi.org/10.1021/ci100125a},
doi = {10.1021/CI100125A},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FerenczyK10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FernandezAS10,
author = {Michael Fern{\'{a}}ndez and
Shandar Ahmad and
Akinori Sarai},
title = {Proteochemometric Recognition of Stable Kinase Inhibition Complexes
Using Topological Autocorrelation and Support Vector Machines},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {6},
pages = {1179--1188},
year = {2010},
url = {https://doi.org/10.1021/ci1000532},
doi = {10.1021/CI1000532},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FernandezAS10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FischerLR10,
author = {J. Robert Fischer and
Uta F. Lessel and
Matthias Rarey},
title = {LoFT: Similarity-Driven Multiobjective Focused Library Design},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {1},
pages = {1--21},
year = {2010},
url = {https://doi.org/10.1021/ci900287p},
doi = {10.1021/CI900287P},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FischerLR10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FourchesMT10,
author = {Denis Fourches and
Eugene N. Muratov and
Alexander Tropsha},
title = {Trust, But Verify: On the Importance of Chemical Structure Curation
in Cheminformatics and {QSAR} Modeling Research},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {7},
pages = {1189--1204},
year = {2010},
url = {https://doi.org/10.1021/ci100176x},
doi = {10.1021/CI100176X},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FourchesMT10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FreitasBM10,
author = {Renato F. Freitas and
Renato de Lima Bauab and
Carlos A. Montanari},
title = {Novel Application of 2D and 3D-Similarity Searches To Identify Substrates
among Cytochrome {P450} 2C9, 2D6, and 3A4},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {1},
pages = {97--109},
year = {2010},
url = {https://doi.org/10.1021/ci900074t},
doi = {10.1021/CI900074T},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FreitasBM10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FukunishiOON10,
author = {Yoshifumi Fukunishi and
Kazuki Ohno and
Masaya Orita and
Haruki Nakamura},
title = {Selection of In Silico Drug Screening Results by Using Universal Active
Probes (UAPs)},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {7},
pages = {1233--1240},
year = {2010},
url = {https://doi.org/10.1021/ci100108p},
doi = {10.1021/CI100108P},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FukunishiOON10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FulleCKG10,
author = {Simone Fulle and
Nina Alexandra Christ and
Eva Kestner and
Holger Gohlke},
title = {{HIV-1} {TAR} {RNA} Spontaneously Undergoes Relevant Apo-to-Holo Conformational
Transitions in Molecular Dynamics and Constrained Geometrical Simulations},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {8},
pages = {1489--1501},
year = {2010},
url = {https://doi.org/10.1021/ci100101w},
doi = {10.1021/CI100101W},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FulleCKG10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GavernetFBEMS10,
author = {Luciana Gavernet and
Jose L. Gonzalez Funes and
Luis Bruno Blanch and
Guillermina Estiu and
Alfonso Maresca and
Claudiu T. Supuran},
title = {Affinity of Sulfamates and Sulfamides to Carbonic Anhydrase {II} Isoform:
Experimental and Molecular Modeling Approaches},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {6},
pages = {1113--1122},
year = {2010},
url = {https://doi.org/10.1021/ci100112s},
doi = {10.1021/CI100112S},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GavernetFBEMS10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GeppertVB10,
author = {Hanna Geppert and
Martin Vogt and
J{\"{u}}rgen Bajorath},
title = {Current Trends in Ligand-Based Virtual Screening: Molecular Representations,
Data Mining Methods, New Application Areas, and Performance Evaluation},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {2},
pages = {205--216},
year = {2010},
url = {https://doi.org/10.1021/ci900419k},
doi = {10.1021/CI900419K},
timestamp = {Mon, 30 Nov 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GeppertVB10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GhemtioDSSLM10,
author = {Leo Ghemtio and
Marie{-}Dominique Devignes and
Malika Sma{\"{\i}}l{-}Tabbone and
Michel Souchet and
Vincent Leroux and
Bernard Maigret},
title = {Comparison of Three Preprocessing Filters Efficiency in Virtual Screening:
Identification of New Putative LXR{\(\beta\)} Regulators As a Test
Case},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {5},
pages = {701--715},
year = {2010},
url = {https://doi.org/10.1021/ci900356m},
doi = {10.1021/CI900356M},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GhemtioDSSLM10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GhyselsVHWS10,
author = {An Ghysels and
Toon Verstraelen and
Karen Hemelsoet and
Michel Waroquier and
Veronique Van Speybroeck},
title = {TAMkin: {A} Versatile Package for Vibrational Analysis and Chemical
Kinetics},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {9},
pages = {1736--1750},
year = {2010},
url = {https://doi.org/10.1021/ci100099g},
doi = {10.1021/CI100099G},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GhyselsVHWS10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GigantiGSNZM10,
author = {David Giganti and
H{\'{e}}l{\`{e}}ne Guillemain and
Jean{-}Louis Spadoni and
Michael Nilges and
Jean{-}Fran{\c{c}}ois Zagury and
Matthieu Mont{\`{e}}s},
title = {Comparative Evaluation of 3D Virtual Ligand Screening Methods: Impact
of the Molecular Alignment on Enrichment},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {6},
pages = {992--1004},
year = {2010},
url = {https://doi.org/10.1021/ci900507g},
doi = {10.1021/CI900507G},
timestamp = {Thu, 12 Nov 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GigantiGSNZM10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GraveC10,
author = {Kurt De Grave and
Fabrizio Costa},
title = {Molecular Graph Augmentation with Rings and Functional Groups},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {9},
pages = {1660--1668},
year = {2010},
url = {https://doi.org/10.1021/ci9005035},
doi = {10.1021/CI9005035},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GraveC10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GuimaraesM10,
author = {Cristiano Ruch Werneck Guimar{\~{a}}es and
Alan M. Mathiowetz},
title = {Addressing Limitations with the {MM-GB/SA} Scoring Procedure using
the WaterMap Method and Free Energy Perturbation Calculations},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {4},
pages = {547--559},
year = {2010},
url = {https://doi.org/10.1021/ci900497d},
doi = {10.1021/CI900497D},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GuimaraesM10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GuptaCSPS10,
author = {Amit K. Gupta and
S. Chakroborty and
Kumkum Srivastava and
Sunil K. Puri and
Anil K. Saxena},
title = {Pharmacophore Modeling of Substituted 1, 2, 4-Trioxanes for Quantitative
Prediction of their Antimalarial Activity},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {8},
pages = {1510--1520},
year = {2010},
url = {https://doi.org/10.1021/ci100180e},
doi = {10.1021/CI100180E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GuptaCSPS10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HanZ10,
author = {Ming Han and
John Z. H. Zhang},
title = {Class {I} Phospho-inositide-3-kinases (PI3Ks) Isoform-Specific Inhibition
Study by the Combination of Docking and Molecular Dynamics Simulation},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {1},
pages = {136--145},
year = {2010},
url = {https://doi.org/10.1021/ci900175n},
doi = {10.1021/CI900175N},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HanZ10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HaqueP10,
author = {Imran S. Haque and
Vijay S. Pande},
title = {{SCISSORS:} {A} Linear-Algebraical Technique to Rapidly Approximate
Chemical Similarities},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {6},
pages = {1075--1088},
year = {2010},
url = {https://doi.org/10.1021/ci1000136},
doi = {10.1021/CI1000136},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HaqueP10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HaquePW10,
author = {Imran S. Haque and
Vijay S. Pande and
W. Patrick Walters},
title = {{SIML:} {A} Fast {SIMD} Algorithm for Calculating {LINGO} Chemical
Similarities on GPUs and CPUs},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {4},
pages = {560--564},
year = {2010},
url = {https://doi.org/10.1021/ci100011z},
doi = {10.1021/CI100011Z},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HaquePW10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HaweAP10,
author = {Glenn I. Hawe and
Ibon Alkorta and
Paul L. A. Popelier},
title = {Prediction of the Basicities of Pyridines in the Gas Phase and in
Aqueous Solution},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {1},
pages = {87--96},
year = {2010},
url = {https://doi.org/10.1021/ci900396k},
doi = {10.1021/CI900396K},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HaweAP10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HawkinsSWES10,
author = {Paul C. D. Hawkins and
A. Geoffrey Skillman and
Gregory L. Warren and
Benjamin A. Ellingson and
Matthew T. Stahl},
title = {Conformer Generation with {OMEGA:} Algorithm and Validation Using
High Quality Structures from the Protein Databank and Cambridge Structural
Database},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {4},
pages = {572--584},
year = {2010},
url = {https://doi.org/10.1021/ci100031x},
doi = {10.1021/CI100031X},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HawkinsSWES10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HelgeeCBN10,
author = {Ernst Ahlberg Helgee and
Lars Carlsson and
Scott Boyer and
Ulf Norinder},
title = {Evaluation of Quantitative Structure-Activity Relationship Modeling
Strategies: Local and Global Models},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {4},
pages = {677--689},
year = {2010},
url = {https://doi.org/10.1021/ci900471e},
doi = {10.1021/CI900471E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HelgeeCBN10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Heller10,
author = {Stephen R. Heller},
title = {Corel WordPerfect {X5}},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {9},
pages = {1757},
year = {2010},
url = {https://doi.org/10.1021/ci100291b},
doi = {10.1021/CI100291B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Heller10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Hendrickson10,
author = {James B. Hendrickson},
title = {Systematic Signatures for Organic Reactions},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {8},
pages = {1319--1329},
year = {2010},
url = {https://doi.org/10.1021/ci1000482},
doi = {10.1021/CI1000482},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Hendrickson10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HitaokaHYC10,
author = {Seiji Hitaoka and
Masataka Harada and
Tatsusada Yoshida and
Hiroshi Chuman},
title = {Correlation Analyses on Binding Affinity of Sialic Acid Analogues
with Influenza Virus Neuraminidase-1 Using ab Initio {MO} Calculations
on Their Complex Structures},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {10},
pages = {1796--1805},
year = {2010},
url = {https://doi.org/10.1021/ci100225b},
doi = {10.1021/CI100225B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HitaokaHYC10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuB10,
author = {Ye Hu and
J{\"{u}}rgen Bajorath},
title = {Molecular Scaffolds with High Propensity to Form Multi-Target Activity
Cliffs},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {4},
pages = {500--510},
year = {2010},
url = {https://doi.org/10.1021/ci100059q},
doi = {10.1021/CI100059Q},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HuB10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuB10a,
author = {Ye Hu and
J{\"{u}}rgen Bajorath},
title = {Polypharmacology Directed Compound Data Mining: Identification of
Promiscuous Chemotypes with Different Activity Profiles and Comparison
to Approved Drugs},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {12},
pages = {2112--2118},
year = {2010},
url = {https://doi.org/10.1021/ci1003637},
doi = {10.1021/CI1003637},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HuB10a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuYTSG10,
author = {Xiaoying Hu and
Aixia Yan and
Tianwei Tan and
Oliver Sacher and
Johann Gasteiger},
title = {Similarity Perception of Reactions Catalyzed by Oxidoreductases and
Hydrolases Using Different Classification Methods},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {6},
pages = {1089--1100},
year = {2010},
url = {https://doi.org/10.1021/ci9004833},
doi = {10.1021/CI9004833},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HuYTSG10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuangZ10,
author = {Sheng{-}You Huang and
Xiaoqin Zou},
title = {Inclusion of Solvation and Entropy in the Knowledge-Based Scoring
Function for Protein-Ligand Interactions},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {2},
pages = {262--273},
year = {2010},
url = {https://doi.org/10.1021/ci9002987},
doi = {10.1021/CI9002987},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HuangZ10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HussainR10,
author = {Jameed Hussain and
Ceara Rea},
title = {Computationally Efficient Algorithm to Identify Matched Molecular
Pairs (MMPs) in Large Data Sets},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {3},
pages = {339--348},
year = {2010},
url = {https://doi.org/10.1021/ci900450m},
doi = {10.1021/CI900450M},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HussainR10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/IshidaKZNA10,
author = {Yusuke Ishida and
Yuki Kato and
Liang Zhao and
Hiroshi Nagamochi and
Tatsuya Akutsu},
title = {Branch-and-Bound Algorithms for Enumerating Treelike Chemical Graphs
with Given Path Frequency Using Detachment-Cut},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {5},
pages = {934--946},
year = {2010},
url = {https://doi.org/10.1021/ci900447z},
doi = {10.1021/CI900447Z},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/IshidaKZNA10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ItohTSY10,
author = {Toshimasa Itoh and
Hitomi Takemura and
Kayoko Shimoi and
Keiko Yamamoto},
title = {A 3D Model of {CYP1B1} Explains the Dominant 4-Hydroxylation of Estradiol},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {6},
pages = {1173--1178},
year = {2010},
url = {https://doi.org/10.1021/ci1000554},
doi = {10.1021/CI1000554},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ItohTSY10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Jimenez10,
author = {Ver{\'{o}}nica A. Jim{\'{e}}nez},
title = {Quantum-Chemical Study on the Bioactive Conformation of Epothilones},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {12},
pages = {2176--2190},
year = {2010},
url = {https://doi.org/10.1021/ci1003416},
doi = {10.1021/CI1003416},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Jimenez10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Jishi010,
author = {Rabab Al Jishi and
Peter Willett},
title = {The \emph{Journal of Chemical Documentation} and the \emph{Journal
of Chemical Information and Computer Sciences}: Publication and Citation
Statistics},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {11},
pages = {1915--1923},
year = {2010},
url = {https://doi.org/10.1021/ci100338j},
doi = {10.1021/CI100338J},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Jishi010.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Jones10,
author = {Gareth Jones},
title = {{GAPE:} An Improved Genetic Algorithm for Pharmacophore Elucidation},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {11},
pages = {2001--2018},
year = {2010},
url = {https://doi.org/10.1021/ci100194k},
doi = {10.1021/CI100194K},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Jones10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KettleW10,
author = {Jason G. Kettle and
Richard A. Ward},
title = {Toward the Comprehensive Systematic Enumeration and Synthesis of Novel
Kinase Inhibitors Based on a 4-Anilinoquinazoline Binding Mode},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {4},
pages = {525--533},
year = {2010},
url = {https://doi.org/10.1021/ci9004767},
doi = {10.1021/CI9004767},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KettleW10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KoRKBG10,
author = {Gene M. Ko and
A. Srinivas Reddy and
Sunil Kumar and
Barbara A. Bailey and
Rajni Garg},
title = {Computational Analysis of {HIV-1} Protease Protein Binding Pockets},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {10},
pages = {1759--1771},
year = {2010},
url = {https://doi.org/10.1021/ci100200u},
doi = {10.1021/CI100200U},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KoRKBG10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Kompany-ZarehO10,
author = {Mohsen Kompany{-}Zareh and
Nematollah Omidikia},
title = {Jackknife-Based Selection of Gram-Schmidt Orthogonalized Descriptors
in {QSAR}},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {12},
pages = {2055--2066},
year = {2010},
url = {https://doi.org/10.1021/ci100169p},
doi = {10.1021/CI100169P},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Kompany-ZarehO10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KooistraBBGH10,
author = {Albert J. Kooistra and
Thomas W. Binsl and
Johannes H. G. M. van Beek and
Chris de Graaf and
Jaap Heringa},
title = {Electron Density Fingerprints (EDprints): Virtual Screening Using
Assembled Information of Electron Density},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {10},
pages = {1772--1780},
year = {2010},
url = {https://doi.org/10.1021/ci1002608},
doi = {10.1021/CI1002608},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KooistraBBGH10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KorbMHSE10,
author = {Oliver Korb and
Peter Monecke and
Gerhard Hessler and
Thomas St{\"{u}}tzle and
Thomas E. Exner},
title = {pharmACOphore: Multiple Flexible Ligand Alignment Based on Ant Colony
Optimization},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {9},
pages = {1669--1681},
year = {2010},
url = {https://doi.org/10.1021/ci1000218},
doi = {10.1021/CI1000218},
timestamp = {Mon, 05 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KorbMHSE10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KortagereWMDESVB10,
author = {Sandhya Kortagere and
William J. Welsh and
Joanne M. Morrisey and
Thomas Daly and
Ijeoma Ejigiri and
Photini Sinnis and
Akhil B. Vaidya and
Lawrence W. Bergman},
title = {Structure-based Design of Novel Small-Molecule Inhibitors of Plasmodium
falciparum},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {5},
pages = {840--849},
year = {2010},
url = {https://doi.org/10.1021/ci100039k},
doi = {10.1021/CI100039K},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KortagereWMDESVB10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KramerBC10,
author = {Christian Kramer and
Bernd Beck and
Timothy Clark},
title = {Insolubility Classification with Accurate Prediction Probabilities
Using a MetaClassifier},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {3},
pages = {404--414},
year = {2010},
url = {https://doi.org/10.1021/ci900377e},
doi = {10.1021/CI900377E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KramerBC10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KramerBC10a,
author = {Christian Kramer and
Bernd Beck and
Timothy Clark},
title = {A Surface-Integral Model for Log \emph{P}\({}_{\mbox{OW}}\)},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {3},
pages = {429--436},
year = {2010},
url = {https://doi.org/10.1021/ci900431f},
doi = {10.1021/CI900431F},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KramerBC10a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KramerG10,
author = {Christian Kramer and
Peter Gedeck},
title = {Leave-Cluster-Out Cross-Validation Is Appropriate for Scoring Functions
Derived from Diverse Protein Data Sets},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {11},
pages = {1961--1969},
year = {2010},
url = {https://doi.org/10.1021/ci100264e},
doi = {10.1021/CI100264E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KramerG10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KumarSAS10,
author = {Rajendra Kumar and
Ranajit Nivrutti Shinde and
Dara Ajay and
Masilamani Elizabeth Sobhia},
title = {Probing Interaction Requirements in {PTP1B} Inhibitors: {A} Comparative
Molecular Dynamics Study},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {6},
pages = {1147--1158},
year = {2010},
url = {https://doi.org/10.1021/ci900484g},
doi = {10.1021/CI900484G},
timestamp = {Fri, 28 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KumarSAS10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Labute10,
author = {Paul Labute},
title = {LowModeMD - Implicit Low-Mode Velocity Filtering Applied to Conformational
Search of Macrocycles and Protein Loops},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {5},
pages = {792--800},
year = {2010},
url = {https://doi.org/10.1021/ci900508k},
doi = {10.1021/CI900508K},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Labute10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LangelaanWBR10,
author = {David N. Langelaan and
Michal Wieczorek and
Christian Blouin and
Jan K. Rainey},
title = {Improved Helix and Kink Characterization in Membrane Proteins Allows
Evaluation of Kink Sequence Predictors},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {12},
pages = {2213--2220},
year = {2010},
url = {https://doi.org/10.1021/ci100324n},
doi = {10.1021/CI100324N},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LangelaanWBR10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LemkulAB10,
author = {Justin A. Lemkul and
William J. Allen and
David R. Bevan},
title = {Practical Considerations for Building GROMOS-Compatible Small-Molecule
Topologies},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {12},
pages = {2221--2235},
year = {2010},
url = {https://doi.org/10.1021/ci100335w},
doi = {10.1021/CI100335W},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LemkulAB10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LepailleurLFSDBRBR10,
author = {Alban Lepailleur and
St{\'{e}}phane Lema{\^{\i}}tre and
Xiao Feng and
Jana Sopkova{-}de Oliveira Santos and
Philippe Delagrange and
Jean Boutin and
Pierre Renard and
Ronan Bureau and
Sylvain Rault},
title = {Receptor- and Ligand-Based Study on Novel 2, 2{\({'}\)}-Bithienyl
Derivatives as Non-Peptidic {AANAT} Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {3},
pages = {446--460},
year = {2010},
url = {https://doi.org/10.1021/ci9004805},
doi = {10.1021/CI9004805},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LepailleurLFSDBRBR10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Li010,
author = {Jiang Li and
Peter Willett},
title = {Bibliometric Analysis of Chinese Research on Cyclization, MALDI-TOF,
and Antibiotics},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {1},
pages = {22--29},
year = {2010},
url = {https://doi.org/10.1021/ci9003199},
doi = {10.1021/CI9003199},
timestamp = {Fri, 28 Aug 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Li010.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiG10,
author = {Jiazhong Li and
Paola Gramatica},
title = {Classification and Virtual Screening of Androgen Receptor Antagonists},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {5},
pages = {861--874},
year = {2010},
url = {https://doi.org/10.1021/ci100078u},
doi = {10.1021/CI100078U},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiG10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiLW10,
author = {Yan Li and
Zhihai Liu and
Renxiao Wang},
title = {Test {MM-PB/SA} on True Conformational Ensembles of Protein-Ligand
Complexes},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {9},
pages = {1682--1692},
year = {2010},
url = {https://doi.org/10.1021/ci100036a},
doi = {10.1021/CI100036A},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiLW10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiSSLLT10,
author = {Yaozong Li and
Jie Shen and
Xianqiang Sun and
Weihua Li and
Guixia Liu and
Yun Tang},
title = {Accuracy Assessment of Protein-Based Docking Programs against {RNA}
Targets},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {6},
pages = {1134--1146},
year = {2010},
url = {https://doi.org/10.1021/ci9004157},
doi = {10.1021/CI9004157},
timestamp = {Tue, 27 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiSSLLT10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Lopez-RamosP10,
author = {Miriam L{\'{o}}pez{-}Ramos and
Francesca Perruccio},
title = {{HPPD:} Ligand- and Target-Based Virtual Screening on a Herbicide
Target},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {5},
pages = {801--814},
year = {2010},
url = {https://doi.org/10.1021/ci900498n},
doi = {10.1021/CI900498N},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Lopez-RamosP10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LounkineWWB10,
author = {Eugen Lounkine and
Mathias Wawer and
Anne Mai Wassermann and
J{\"{u}}rgen Bajorath},
title = {{SARANEA:} {A} Freely Available Program To Mine Structure-Activity
and Structure-Selectivity Relationship Information in Compound Data
Sets},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {1},
pages = {68--78},
year = {2010},
url = {https://doi.org/10.1021/ci900416a},
doi = {10.1021/CI900416A},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LounkineWWB10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LozanoPHLLBCRCB10,
author = {Sylvain Lozano and
Guillaume Poezevara and
Marie{-}Pierre Halm{-}Lemeille and
Elodie Lescot{-}Fontaine and
Alban Lepailleur and
Ryan Bissell{-}Siders and
Bruno Cr{\'{e}}milleux and
Sylvain Rault and
Bertrand Cuissart and
Ronan Bureau},
title = {Introduction of Jumping Fragments in Combination with QSARs for the
Assessment of Classification in Ecotoxicology},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {8},
pages = {1330--1339},
year = {2010},
url = {https://doi.org/10.1021/ci100092x},
doi = {10.1021/CI100092X},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LozanoPHLLBCRCB10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MaiVL10,
author = {Binh Khanh Mai and
Man Hoang Viet and
Mai Suan Li},
title = {Top Leads for Swine Influenza {A/H1N1} Virus Revealed by Steered Molecular
Dynamics Approach},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {12},
pages = {2236--2247},
year = {2010},
url = {https://doi.org/10.1021/ci100346s},
doi = {10.1021/CI100346S},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MaiVL10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ManchesterWRY10,
author = {John Manchester and
Grant Walkup and
Olga Rivin and
Zhiping You},
title = {Evaluation of p\emph{K}\({}_{\mbox{a}}\) Estimation Methods on 211
Druglike Compounds},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {4},
pages = {565--571},
year = {2010},
url = {https://doi.org/10.1021/ci100019p},
doi = {10.1021/CI100019P},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ManchesterWRY10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MarquesLAP10,
author = {Jorge M. C. Marques and
J. L. Llanio{-}Trujillo and
P. E. Abreu and
Francisco Baptista Pereira},
title = {How Different Are Two Chemical Structures?},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {12},
pages = {2129--2140},
year = {2010},
url = {https://doi.org/10.1021/ci100219f},
doi = {10.1021/CI100219F},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MarquesLAP10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/McRobbCCCY10,
author = {Fiona M. McRobb and
Ben Capuano and
Ian T. Crosby and
David K. Chalmers and
Elizabeth Yuriev},
title = {Homology Modeling and Docking Evaluation of Aminergic {G} Protein-Coupled
Receptors},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {4},
pages = {626--637},
year = {2010},
url = {https://doi.org/10.1021/ci900444q},
doi = {10.1021/CI900444Q},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/McRobbCCCY10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MeierPBSB10,
author = {Ren{\'{e}} Meier and
Martin Pippel and
Frank Brandt and
Wolfgang Sippl and
Carsten Baldauf},
title = {ParaDockS: {A} Framework for Molecular Docking with Population-Based
Metaheuristics},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {5},
pages = {879--889},
year = {2010},
url = {https://doi.org/10.1021/ci900467x},
doi = {10.1021/CI900467X},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MeierPBSB10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MercaderDFC10,
author = {Andrew G. Mercader and
Pablo Duchowicz and
Francisco M. Fern{\'{a}}ndez and
Eduardo A. Castro},
title = {Replacement Method and Enhanced Replacement Method Versus the Genetic
Algorithm Approach for the Selection of Molecular Descriptors in {QSPR/QSAR}
Theories},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {9},
pages = {1542--1548},
year = {2010},
url = {https://doi.org/10.1021/ci100103r},
doi = {10.1021/CI100103R},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MercaderDFC10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MichielanM10,
author = {Lisa Michielan and
Stefano Moro},
title = {Pharmaceutical Perspectives of Nonlinear {QSAR} Strategies},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {6},
pages = {961--978},
year = {2010},
url = {https://doi.org/10.1021/ci100072z},
doi = {10.1021/CI100072Z},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MichielanM10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MillettiV10,
author = {Francesca Milletti and
Anna Vulpetti},
title = {Tautomer Preference in {PDB} Complexes and its Impact on Structure-Based
Drug Discovery},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {6},
pages = {1062--1074},
year = {2010},
url = {https://doi.org/10.1021/ci900501c},
doi = {10.1021/CI900501C},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MillettiV10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MillettiV10a,
author = {Francesca Milletti and
Anna Vulpetti},
title = {Predicting Polypharmacology by Binding Site Similarity: From Kinases
to the Protein Universe},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {8},
pages = {1418--1431},
year = {2010},
url = {https://doi.org/10.1021/ci1001263},
doi = {10.1021/CI1001263},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MillettiV10a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Milne10,
author = {George W. A. Milne},
title = {Software Review of ChemBioDraw 12.0},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {11},
pages = {2053},
year = {2010},
url = {https://doi.org/10.1021/ci100385n},
doi = {10.1021/CI100385N},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Milne10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MishraS10,
author = {Rama K. Mishra and
Jasbir Singh},
title = {Generation, Validation, and Utilization of a Three-Dimensional Pharmacophore
Model for {EP3} Antagonists},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {8},
pages = {1502--1509},
year = {2010},
url = {https://doi.org/10.1021/ci100003q},
doi = {10.1021/CI100003Q},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MishraS10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MohrJSLSHO10,
author = {Johannes Mohr and
Brijnesh J. Jain and
Andreas Sutter and
Antonius ter Laak and
Thomas Steger{-}Hartmann and
Nikolaus Heinrich and
Klaus Obermayer},
title = {A Maximum Common Subgraph Kernel Method for Predicting the Chromosome
Aberration Test},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {10},
pages = {1821--1838},
year = {2010},
url = {https://doi.org/10.1021/ci900367j},
doi = {10.1021/CI900367J},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MohrJSLSHO10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MoriDMB10,
author = {Mattia Mori and
Ursula Dietrich and
Fabrizio Manetti and
Maurizio Botta},
title = {Molecular Dynamics and {DFT} Study on {HIV-1} Nucleocapsid Protein-7
in Complex with Viral Genome},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {4},
pages = {638--650},
year = {2010},
url = {https://doi.org/10.1021/ci100070m},
doi = {10.1021/CI100070M},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MoriDMB10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MouchlisMK10,
author = {Varnavas D. Mouchlis and
Thomas M. Mavromoustakos and
George Kokotos},
title = {Molecular Docking and 3D-QSAR CoMFA Studies on Indole Inhibitors of
{GIIA} Secreted Phospholipase A\({}_{\mbox{2}}\)},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {9},
pages = {1589--1601},
year = {2010},
url = {https://doi.org/10.1021/ci100217k},
doi = {10.1021/CI100217K},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MouchlisMK10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MukherjeeBR10,
author = {Sudipto Mukherjee and
Trent E. Balius and
Robert C. Rizzo},
title = {Docking Validation Resources: Protein Family and Ligand Flexibility
Experiments},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {11},
pages = {1986--2000},
year = {2010},
url = {https://doi.org/10.1021/ci1001982},
doi = {10.1021/CI1001982},
timestamp = {Tue, 06 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MukherjeeBR10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MukherjeeDZA10,
author = {Prasenjit Mukherjee and
Prashant V. Desai and
Yu{-}Dong Zhou and
Mitchell A. Avery},
title = {Targeting the {BH3} Domain Mediated Protein-Protein Interaction of
Bcl-xL through Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {5},
pages = {906--923},
year = {2010},
url = {https://doi.org/10.1021/ci1000373},
doi = {10.1021/CI1000373},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MukherjeeDZA10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MusmucaCMKAR10,
author = {Ira Musmuca and
Antonia Caroli and
Antonello Mai and
Neerja Kaushik{-}Basu and
Payal Arora and
Rino Ragno},
title = {Combining 3-D Quantitative Structure-Activity Relationship with Ligand
Based and Structure Based Alignment Procedures for \emph{in Silico}
Screening of New Hepatitis {C} Virus {NS5B} Polymerase Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {4},
pages = {662--676},
year = {2010},
url = {https://doi.org/10.1021/ci9004749},
doi = {10.1021/CI9004749},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MusmucaCMKAR10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MysingerS10,
author = {Michael M. Mysinger and
Brian K. Shoichet},
title = {Rapid Context-Dependent Ligand Desolvation in Molecular Docking},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {9},
pages = {1561--1573},
year = {2010},
url = {https://doi.org/10.1021/ci100214a},
doi = {10.1021/CI100214A},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MysingerS10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NasrHB10,
author = {Ramzi Nasr and
Daniel S. Hirschberg and
Pierre Baldi},
title = {Hashing Algorithms and Data Structures for Rapid Searches of Fingerprint
Vectors},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {8},
pages = {1358--1368},
year = {2010},
url = {https://doi.org/10.1021/ci100132g},
doi = {10.1021/CI100132G},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NasrHB10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NguyenXGGH10,
author = {Tam Luong Nguyen and
Xiaoming Xu and
Rick Gussio and
Arun K. Ghosh and
Ernest Hamel},
title = {The Assembly-Inducing Laulimalide/Peloruside {A} Binding Site on Tubulin:
Molecular Modeling and Biochemical Studies with [\({}^{\mbox{3}}\)H]Peloruside
{A}},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {11},
pages = {2019--2028},
year = {2010},
url = {https://doi.org/10.1021/ci1002894},
doi = {10.1021/CI1002894},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NguyenXGGH10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NowakF10,
author = {Grazyna Nowak and
Grzegorz Fic},
title = {Search for Complexity Generating Chemical Transformations by Combining
Connectivity Analysis and Cascade Transformation Patterns},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {8},
pages = {1369--1377},
year = {2010},
url = {https://doi.org/10.1021/ci100146n},
doi = {10.1021/CI100146N},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NowakF10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NunezVK10,
author = {Sara N{\'{u}}{\~{n}}ez and
Jennifer Venhorst and
Chris G. Kruse},
title = {Assessment of a Novel Scoring Method Based on Solvent Accessible Surface
Area Descriptors},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {4},
pages = {480--486},
year = {2010},
url = {https://doi.org/10.1021/ci9004628},
doi = {10.1021/CI9004628},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NunezVK10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NunthabootRMKDSPH10,
author = {Nadtanet Nunthaboot and
Thanyada Rungrotmongkol and
Maturos Malaisree and
Nopporn Kaiyawet and
Panita Decha and
Pornthep Sompornpisut and
Yong Poovorawan and
Supot Hannongbua},
title = {Evolution of Human Receptor Binding Affinity of {H1N1} Hemagglutinins
from 1918 to 2009 Pandemic Influenza {A} Virus},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {8},
pages = {1410--1417},
year = {2010},
url = {https://doi.org/10.1021/ci100038g},
doi = {10.1021/CI100038G},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NunthabootRMKDSPH10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ObrezanovaS10,
author = {Olga Obrezanova and
Matthew D. Segall},
title = {Gaussian Processes for Classification: {QSAR} Modeling of {ADMET}
and Target Activity},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {6},
pages = {1053--1061},
year = {2010},
url = {https://doi.org/10.1021/ci900406x},
doi = {10.1021/CI900406X},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ObrezanovaS10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OhnoNTO10,
author = {Kazuki Ohno and
Yuichi Nagahara and
Kazuhisa Tsunoyama and
Masaya Orita},
title = {Are There Differences between Launched Drugs, Clinical Candidates,
and Commercially Available Compounds?},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {5},
pages = {815--821},
year = {2010},
url = {https://doi.org/10.1021/ci100023s},
doi = {10.1021/CI100023S},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/OhnoNTO10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OrtoreTOM10,
author = {Gabriella Ortore and
Tiziano Tuccinardi and
Elisabetta Orlandini and
Adriano Martinelli},
title = {Different Binding Modes of Structurally Diverse Ligands for Human
{D3DAR}},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {12},
pages = {2162--2175},
year = {2010},
url = {https://doi.org/10.1021/ci100290f},
doi = {10.1021/CI100290F},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/OrtoreTOM10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OtakiTGY10,
author = {Joji M. Otaki and
Motosuke Tsutsumi and
Tomonori Gotoh and
Haruhiko Yamamoto},
title = {Secondary Structure Characterization Based on Amino Acid Composition
and Availability in Proteins},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {4},
pages = {690--700},
year = {2010},
url = {https://doi.org/10.1021/ci900452z},
doi = {10.1021/CI900452Z},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/OtakiTGY10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PapadatosAG0KLBRPHPCM10,
author = {George Papadatos and
Muhammad Alkarouri and
Valerie J. Gillet and
Peter Willett and
Visakan Kadirkamanathan and
Christopher N. Luscombe and
Gianpaolo Bravi and
Nicola J. Richmond and
Stephen D. Pickett and
Jameed Hussain and
John Pritchard and
Anthony W. J. Cooper and
Simon J. F. Macdonald},
title = {Lead Optimization Using Matched Molecular Pairs: Inclusion of Contextual
Information for Enhanced Prediction of hERG Inhibition, Solubility,
and Lipophilicity},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {10},
pages = {1872--1886},
year = {2010},
url = {https://doi.org/10.1021/ci100258p},
doi = {10.1021/CI100258P},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PapadatosAG0KLBRPHPCM10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PeltasonIB10,
author = {Lisa Peltason and
Preeti Iyer and
J{\"{u}}rgen Bajorath},
title = {Rationalizing Three-Dimensional Activity Landscapes and the Influence
of Molecular Representations on Landscape Topology and the Formation
of Activity Cliffs},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {6},
pages = {1021--1033},
year = {2010},
url = {https://doi.org/10.1021/ci100091e},
doi = {10.1021/CI100091E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PeltasonIB10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PennerathNVJLN10,
author = {Fr{\'{e}}d{\'{e}}ric Pennerath and
Gilles Niel and
Philippe Vismara and
Philippe Jauffret and
Claude Lauren{\c{c}}o and
Amedeo Napoli},
title = {Graph-Mining Algorithm for the Evaluation of Bond Formability},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {2},
pages = {221--239},
year = {2010},
url = {https://doi.org/10.1021/ci9003909},
doi = {10.1021/CI9003909},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PennerathNVJLN10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PfefferFHK10,
author = {Patrick Pfeffer and
Thomas Fober and
Eyke H{\"{u}}llermeier and
Gerhard Klebe},
title = {GARLig: {A} Fully Automated Tool for Subset Selection of Large Fragment
Spaces via a Self-Adaptive Genetic Algorithm},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {9},
pages = {1644--1659},
year = {2010},
url = {https://doi.org/10.1021/ci9003305},
doi = {10.1021/CI9003305},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PfefferFHK10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PhatakGC10,
author = {Sharangdhar S. Phatak and
Edgar A. Gatica and
Claudio N. Cavasotto},
title = {Ligand-Steered Modeling and Docking: {A} Benchmarking Study in Class
{A} G-Protein-Coupled Receptors},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {12},
pages = {2119--2128},
year = {2010},
url = {https://doi.org/10.1021/ci100285f},
doi = {10.1021/CI100285F},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PhatakGC10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PodolyanWK10,
author = {Yevgeniy Podolyan and
Michael A. Walters and
George Karypis},
title = {Assessing Synthetic Accessibility of Chemical Compounds Using Machine
Learning Methods},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {6},
pages = {979--991},
year = {2010},
url = {https://doi.org/10.1021/ci900301v},
doi = {10.1021/CI900301V},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PodolyanWK10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PostigoGOCPAA10,
author = {Matheus P. Postigo and
Rafael V. C. Guido and
Glaucius Oliva and
Marcelo Santos Castilho and
Ivan da R. Pitta and
Julianna F. C. de Albuquerque and
Adriano D. Andricopulo},
title = {Discovery of New Inhibitors of Schistosoma mansoni {PNP} by Pharmacophore-Based
Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {9},
pages = {1693--1705},
year = {2010},
url = {https://doi.org/10.1021/ci100128k},
doi = {10.1021/CI100128K},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PostigoGOCPAA10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RamrajH10,
author = {Anitha Ramraj and
Ian H. Hillier},
title = {Binding of Pollutant Aromatics on Carbon Nanotubes and Graphite},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {4},
pages = {585--588},
year = {2010},
url = {https://doi.org/10.1021/ci1000604},
doi = {10.1021/CI1000604},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RamrajH10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Randic10,
author = {Milan Randic},
title = {Book Review of Molecular Descriptors for Chemoinformatics - Second,
Revised and Enlarged Edition (Volume {I:} Alphabetical Listing; Volume
{II:} Appendices, Bibliography)},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {2},
pages = {326},
year = {2010},
url = {https://doi.org/10.1021/ci900493b},
doi = {10.1021/CI900493B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Randic10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RannarA10,
author = {Stefan Rannar and
Patrik L. Andersson},
title = {A Novel Approach Using Hierarchical Clustering To Select Industrial
Chemicals for Environmental Impact Assessment},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {1},
pages = {30--36},
year = {2010},
url = {https://doi.org/10.1021/ci9003255},
doi = {10.1021/CI9003255},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RannarA10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RayanMG10,
author = {Anwar Rayan and
David Marcus and
Amiram Goldblum},
title = {Predicting Oral Druglikeness by Iterative Stochastic Elimination},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {3},
pages = {437--445},
year = {2010},
url = {https://doi.org/10.1021/ci9004354},
doi = {10.1021/CI9004354},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RayanMG10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Revilla-LopezJCNAZ10,
author = {Guillem Revilla{-}L{\'{o}}pez and
Ana I. Jim{\'{e}}nez and
Carlos Cativiela and
Ruth Nussinov and
Carlos Alem{\'{a}}n and
David Zanuy},
title = {Conformational Profile of a Proline-Arginine Hybrid},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {10},
pages = {1781--1789},
year = {2010},
url = {https://doi.org/10.1021/ci100135f},
doi = {10.1021/CI100135F},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Revilla-LopezJCNAZ10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RogersH10,
author = {David Rogers and
Mathew Hahn},
title = {Extended-Connectivity Fingerprints},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {5},
pages = {742--754},
year = {2010},
url = {https://doi.org/10.1021/ci100050t},
doi = {10.1021/CI100050T},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RogersH10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Rolo-NaranjoCF10,
author = {Alberto Rolo{-}Naranjo and
Edelsys Codorniu{-}Hern{\'{a}}ndez and
Noel Ferro},
title = {Quantum Chemical Associations Ligand-Residue: Their Role to Predict
Flavonoid Binding Sites in Proteins},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {5},
pages = {924--933},
year = {2010},
url = {https://doi.org/10.1021/ci900358z},
doi = {10.1021/CI900358Z},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Rolo-NaranjoCF10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RuedaBA10,
author = {Manuel Rueda and
Giovanni Bottegoni and
Ruben Abagyan},
title = {Recipes for the Selection of Experimental Protein Conformations for
Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {1},
pages = {186--193},
year = {2010},
url = {https://doi.org/10.1021/ci9003943},
doi = {10.1021/CI9003943},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RuedaBA10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SabbahVZ10,
author = {Dima A. Sabbah and
Jonathan L. Vennerstrom and
Haizhen Zhong},
title = {Docking Studies on Isoform-Specific Inhibition of Phosphoinositide-3-Kinases},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {10},
pages = {1887--1898},
year = {2010},
url = {https://doi.org/10.1021/ci1002679},
doi = {10.1021/CI1002679},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SabbahVZ10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SadiqWKC10,
author = {S. Kashif Sadiq and
David W. Wright and
Owain Kenway and
Peter V. Coveney},
title = {Accurate Ensemble Molecular Dynamics Binding Free Energy Ranking of
Multidrug-Resistant {HIV-1} Proteases},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {5},
pages = {890--905},
year = {2010},
url = {https://doi.org/10.1021/ci100007w},
doi = {10.1021/CI100007W},
timestamp = {Mon, 07 Sep 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SadiqWKC10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SaiakhovK10,
author = {Roustem D. Saiakhov and
Gilles Klopman},
title = {Benchmark Performance of MultiCASE Inc. Software in Ames Mutagenicity
Set},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {9},
pages = {1521},
year = {2010},
url = {https://doi.org/10.1021/ci1000899},
doi = {10.1021/CI1000899},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SaiakhovK10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SandorKK10,
author = {Mark Sandor and
Robert Kiss and
Gy{\"{o}}rgy M. Keser{\"{u}}},
title = {Virtual Fragment Docking by Glide: a Validation Study on 190 Protein-Fragment
Complexes},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {6},
pages = {1165--1172},
year = {2010},
url = {https://doi.org/10.1021/ci1000407},
doi = {10.1021/CI1000407},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SandorKK10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SankarKA10,
author = {Punnaivanam Sankar and
Alain Krief and
Gnanasekaran Aghila},
title = {Model Tool to Describe Chemical Structures in {XML} Format Utilizing
Structural Fragments and Chemical Ontology},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {5},
pages = {755--770},
year = {2010},
url = {https://doi.org/10.1021/ci100052b},
doi = {10.1021/CI100052B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SankarKA10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SantosHO10,
author = {Rita Santos and
Jozef Hritz and
Chris Oostenbrink},
title = {Role of Water in Molecular Docking Simulations of Cytochrome {P450}
2D6},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {1},
pages = {146--154},
year = {2010},
url = {https://doi.org/10.1021/ci900293e},
doi = {10.1021/CI900293E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SantosHO10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SantosLADGSRFDBR10,
author = {Jana Sopkova{-}de Oliveira Santos and
Aur{\'{e}}lien Lesnard and
Jean{-}Hugues Agondanou and
Nathalie Dupont and
Anne{-}Marie Godard and
Silvia Stiebing and
Christophe Rochais and
Fr{\'{e}}d{\'{e}}ric Fabis and
Patrick Dallemagne and
Ronan Bureau and
Sylvain Rault},
title = {Virtual Screening Discovery of New Acetylcholinesterase Inhibitors
Issued from {CERMN} Chemical Library},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {3},
pages = {422--428},
year = {2010},
url = {https://doi.org/10.1021/ci900491t},
doi = {10.1021/CI900491T},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SantosLADGSRFDBR10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SastryLDS10,
author = {G. Madhavi Sastry and
Jeffrey F. Lowrie and
Steven L. Dixon and
Woody Sherman},
title = {Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters
to Improve Virtual Screening Enrichments},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {5},
pages = {771--784},
year = {2010},
url = {https://doi.org/10.1021/ci100062n},
doi = {10.1021/CI100062N},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SastryLDS10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SatoHY10,
author = {Tomohiro Sato and
Teruki Honma and
Shigeyuki Yokoyama},
title = {Combining Machine Learning and Pharmacophore-Based Interaction Fingerprint
for in Silico Screening},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {1},
pages = {170--185},
year = {2010},
url = {https://doi.org/10.1021/ci900382e},
doi = {10.1021/CI900382E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SatoHY10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SchaadtCH10,
author = {Nadine S. Schaadt and
Jan Christoph and
Volkhard Helms},
title = {Classifying Substrate Specificities of Membrane Transporters from
\emph{Arabidopsis thaliana}},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {10},
pages = {1899--1905},
year = {2010},
url = {https://doi.org/10.1021/ci100243m},
doi = {10.1021/CI100243M},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SchaadtCH10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SchmidtkeSEBK10,
author = {Peter Schmidtke and
Catherine Souaille and
Fr{\'{e}}d{\'{e}}ric Estienne and
Nicolas Baurin and
Romano T. Kroemer},
title = {Large-Scale Comparison of Four Binding Site Detection Algorithms},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {12},
pages = {2191--2200},
year = {2010},
url = {https://doi.org/10.1021/ci1000289},
doi = {10.1021/CI1000289},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SchmidtkeSEBK10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SchomburgESR10,
author = {Karen Schomburg and
Hans{-}Christian Ehrlich and
Katrin Stierand and
Matthias Rarey},
title = {From Structure Diagrams to Visual Chemical Patterns},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {9},
pages = {1529--1535},
year = {2010},
url = {https://doi.org/10.1021/ci100209a},
doi = {10.1021/CI100209A},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SchomburgESR10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SciabolaSMFBCPM10,
author = {Simone Sciabola and
Robert V. Stanton and
James E. J. Mills and
Maria M. Flocco and
Massimo Baroni and
Gabriele Cruciani and
Francesca Perruccio and
Jonathan S. Mason},
title = {High-Throughput Virtual Screening of Proteins Using {GRID} Molecular
Interaction Fields},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {1},
pages = {155--169},
year = {2010},
url = {https://doi.org/10.1021/ci9003317},
doi = {10.1021/CI9003317},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SciabolaSMFBCPM10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SeitzA10,
author = {Michael Seitz and
Nicola Alzakhem},
title = {Computational Estimation of Lanthanoid-Water Bond Lengths by Semiempirical
Methods},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {2},
pages = {217--220},
year = {2010},
url = {https://doi.org/10.1021/ci9003442},
doi = {10.1021/CI9003442},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SeitzA10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SgobbaFDR10,
author = {Miriam Sgobba and
Rosetta Forestiero and
Gianluca Degliesposti and
Giulio Rastelli},
title = {Exploring the Binding Site of C-Terminal Hsp90 Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {9},
pages = {1522--1528},
year = {2010},
url = {https://doi.org/10.1021/ci1001857},
doi = {10.1021/CI1001857},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SgobbaFDR10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShaoWFC10,
author = {Li Shao and
Leihong Wu and
Xiaohui Fan and
Yiyu Cheng},
title = {Consensus Ranking Approach to Understanding the Underlying Mechanism
With {QSAR}},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {11},
pages = {1941--1948},
year = {2010},
url = {https://doi.org/10.1021/ci100305g},
doi = {10.1021/CI100305G},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ShaoWFC10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShenCXLT10,
author = {Jie Shen and
Feixiong Cheng and
You Xu and
Weihua Li and
Yun Tang},
title = {Estimation of {ADME} Properties with Substructure Pattern Recognition},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {6},
pages = {1034--1041},
year = {2010},
url = {https://doi.org/10.1021/ci100104j},
doi = {10.1021/CI100104J},
timestamp = {Tue, 27 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ShenCXLT10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SheridanMHCG10,
author = {Robert P. Sheridan and
Vladimir N. Maiorov and
M. Katharine Holloway and
Wendy D. Cornell and
Ying{-}Duo Gao},
title = {Drug-like Density: {A} Method of Quantifying the "Bindability" of
a Protein Target Based on a Very Large Set of Pockets and Drug-like
Ligands from the Protein Data Bank},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {11},
pages = {2029--2040},
year = {2010},
url = {https://doi.org/10.1021/ci100312t},
doi = {10.1021/CI100312T},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SheridanMHCG10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SimoesMBJ10,
author = {Carlos J. V. Sim{\~{o}}es and
Trishna Mukherjee and
Rui M. M. Brito and
Richard M. Jackson},
title = {Toward the Discovery of Functional Transthyretin Amyloid Inhibitors:
Application of Virtual Screening Methods},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {10},
pages = {1806--1820},
year = {2010},
url = {https://doi.org/10.1021/ci100250z},
doi = {10.1021/CI100250Z},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SimoesMBJ10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SippelS10,
author = {Martin Sippel and
Christoph A. Sotriffer},
title = {Molecular Dynamics Simulations of the {HIV-1} Integrase Dimerization
Interface: Guidelines for the Design of a Novel Class of Integrase
Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {4},
pages = {604--614},
year = {2010},
url = {https://doi.org/10.1021/ci900403s},
doi = {10.1021/CI900403S},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SippelS10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SirimullaLH10,
author = {Suman Sirimulla and
Maricarmen Lerma and
William C. Herndon},
title = {Prediction of Partial Molar Volumes of Amino Acids and Small Peptides:
Counting Atoms versus Topological Indices},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {1},
pages = {194--204},
year = {2010},
url = {https://doi.org/10.1021/ci900318c},
doi = {10.1021/CI900318C},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SirimullaLH10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SonavaneC10,
author = {Shrihari Sonavane and
Pinak Chakrabarti},
title = {Prediction of Active Site Cleft Using Support Vector Machines},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {12},
pages = {2266--2273},
year = {2010},
url = {https://doi.org/10.1021/ci1002922},
doi = {10.1021/CI1002922},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SonavaneC10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SpitzerHMMKWL10,
author = {Gudrun M. Spitzer and
Mathias Heiss and
Martina Mangold and
Patrick Markt and
Johannes Kirchmair and
Gerhard Wolber and
Klaus R. Liedl},
title = {One Concept, Three Implementations of 3D Pharmacophore-Based Virtual
Screening: Distinct Coverage of Chemical Search Space},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {7},
pages = {1241--1247},
year = {2010},
url = {https://doi.org/10.1021/ci100136b},
doi = {10.1021/CI100136B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SpitzerHMMKWL10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SuSEHT10,
author = {Bo{-}Han Su and
Meng{-}yu Shen and
Emilio Xavier Esposito and
Anton J. Hopfinger and
Yufeng J. Tseng},
title = {In Silico Binary Classification {QSAR} Models Based on 4D-Fingerprints
and {MOE} Descriptors for Prediction of hERG Blockage},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {7},
pages = {1304--1318},
year = {2010},
url = {https://doi.org/10.1021/ci100081j},
doi = {10.1021/CI100081J},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SuSEHT10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SushkoNKPCLGHSMXLYOHDSTPAKMYFMTBHMMVPT10,
author = {Iurii Sushko and
Sergii Novotarskyi and
Robert K{\"{o}}rner and
Anil Kumar Pandey and
Artem Cherkasov and
Jiazhong Li and
Paola Gramatica and
Katja Hansen and
Timon Schroeter and
Klaus{-}Robert M{\"{u}}ller and
Lili Xi and
Huanxiang Liu and
Xiaojun Yao and
Tomas {\"{O}}berg and
Farhad Hormozdiari and
Phuong Dao and
S{\"{u}}leyman Cenk Sahinalp and
Roberto Todeschini and
Pavel G. Polishchuk and
Anatoly G. Artemenko and
Victor Kuzmin and
Todd Martin and
Douglas M. Young and
Denis Fourches and
Eugene N. Muratov and
Alexander Tropsha and
Igor I. Baskin and
Dragos Horvath and
Gilles Marcou and
Christophe Muller and
Alexandre Varnek and
Volodymyr V. Prokopenko and
Igor V. Tetko},
title = {Applicability Domains for Classification Problems: Benchmarking of
Distance to Models for Ames Mutagenicity Set},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {12},
pages = {2094--2111},
year = {2010},
url = {https://doi.org/10.1021/ci100253r},
doi = {10.1021/CI100253R},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SushkoNKPCLGHSMXLYOHDSTPAKMYFMTBHMMVPT10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SzatylowiczS10,
author = {Halina Szatylowicz and
Nina Sadlej{-}Sosnowska},
title = {Characterizing the Strength of Individual Hydrogen Bonds in {DNA}
Base Pairs},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {12},
pages = {2151--2161},
year = {2010},
url = {https://doi.org/10.1021/ci100288h},
doi = {10.1021/CI100288H},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SzatylowiczS10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TanBB10,
author = {Lu Tan and
Jos{\'{e}} Batista and
J{\"{u}}rgen Bajorath},
title = {Rationalization of the Performance and Target Dependence of Similarity
Searching Incorporating Protein-Ligand Interaction Information},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {6},
pages = {1042--1052},
year = {2010},
url = {https://doi.org/10.1021/ci1001197},
doi = {10.1021/CI1001197},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TanBB10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TanakaOB10,
author = {Akio Tanaka and
Hideho Okamoto and
Malcolm Bersohn},
title = {Construction of Functional Group Reactivity Database under Various
Reaction Conditions Automatically Extracted from Reaction Database
in a Synthesis Design System},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {3},
pages = {327--338},
year = {2010},
url = {https://doi.org/10.1021/ci9004332},
doi = {10.1021/CI9004332},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TanakaOB10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ThalheimVEKS10,
author = {Torsten Thalheim and
Armin Vollmer and
Ralf{-}Uwe Ebert and
Ralph K{\"{u}}hne and
Gerrit Sch{\"{u}}{\"{u}}rmann},
title = {Tautomer Identification and Tautomer Structure Generation Based on
the InChI Code},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {7},
pages = {1223--1232},
year = {2010},
url = {https://doi.org/10.1021/ci1001179},
doi = {10.1021/CI1001179},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ThalheimVEKS10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TheisenSH10,
author = {Kevin Theisen and
Berend Smit and
Maciej Haranczyk},
title = {Chemical Hieroglyphs: Abstract Depiction of Complex Void Space Topology
of Nanoporous Materials},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {4},
pages = {461--469},
year = {2010},
url = {https://doi.org/10.1021/ci900451v},
doi = {10.1021/CI900451V},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TheisenSH10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ThilagavathiM10,
author = {Ramasamy Thilagavathi and
Ricardo L. Mancera},
title = {Ligand-Protein Cross-Docking with Water Molecules},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {3},
pages = {415--421},
year = {2010},
url = {https://doi.org/10.1021/ci900345h},
doi = {10.1021/CI900345H},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ThilagavathiM10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TraubeVHUSA10,
author = {Tamar Traube and
Vijayakumar Subramaniam and
Michal Hirsch and
Neta Uritsky and
Michael Shokhen and
Amnon Albeck},
title = {{EMBM} - {A} New Enzyme Mechanism-Based Method for Rational Design
of Chemical Sites of Covalent Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {12},
pages = {2256--2265},
year = {2010},
url = {https://doi.org/10.1021/ci100330y},
doi = {10.1021/CI100330Y},
timestamp = {Mon, 08 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TraubeVHUSA10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TuccinardiBGM10,
author = {Tiziano Tuccinardi and
Maurizio Botta and
Antonio Giordano and
Adriano Martinelli},
title = {Protein Kinases: Docking and Homology Modeling Reliability},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {8},
pages = {1432--1441},
year = {2010},
url = {https://doi.org/10.1021/ci100161z},
doi = {10.1021/CI100161Z},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TuccinardiBGM10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TulpDKAM10,
author = {Indrek Tulp and
Dimitar A. Dobchev and
Alan R. Katritzky and
William E. Acree Jr. and
Uko Maran},
title = {A General Treatment of Solubility 4. Description and Analysis of a
{PCA} Model for Ostwald Solubility Coefficients},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {7},
pages = {1275--1283},
year = {2010},
url = {https://doi.org/10.1021/ci1000828},
doi = {10.1021/CI1000828},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TulpDKAM10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/UrsuO10,
author = {Oleg Ursu and
Tudor I. Oprea},
title = {Model-Free Drug-Likeness from Fragments},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {8},
pages = {1387--1394},
year = {2010},
url = {https://doi.org/10.1021/ci100202p},
doi = {10.1021/CI100202P},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/UrsuO10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VarinGPZRES10,
author = {Thibault Varin and
Hanspeter Gubler and
Christian N. Parker and
Ji{-}Hu Zhang and
Pichai Raman and
Peter Ertl and
Ansgar Schuffenhauer},
title = {Compound Set Enrichment: {A} Novel Approach to Analysis of Primary
{HTS} Data},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {12},
pages = {2067--2078},
year = {2010},
url = {https://doi.org/10.1021/ci100203e},
doi = {10.1021/CI100203E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VarinGPZRES10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VenkatramanPMR10,
author = {Vishwesh Venkatraman and
Violeta I. P{\'{e}}rez{-}Nueno and
Lazaros Mavridis and
David W. Ritchie},
title = {Comprehensive Comparison of Ligand-Based Virtual Screening Tools Against
the {DUD} Data set Reveals Limitations of Current 3D Methods},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {12},
pages = {2079--2093},
year = {2010},
url = {https://doi.org/10.1021/ci100263p},
doi = {10.1021/CI100263P},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VenkatramanPMR10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VirtanenP10,
author = {Salla I. Virtanen and
Olli T. Pentik{\"{a}}inen},
title = {Efficient Virtual Screening Using Multiple Protein Conformations Described
as Negative Images of the Ligand-Binding Site},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {6},
pages = {1005--1011},
year = {2010},
url = {https://doi.org/10.1021/ci100121c},
doi = {10.1021/CI100121C},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VirtanenP10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VolkamerGGR10,
author = {Andrea Volkamer and
Axel Griewel and
Thomas Grombacher and
Matthias Rarey},
title = {Analyzing the Topology of Active Sites: On the Prediction of Pockets
and Subpockets},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {11},
pages = {2041--2052},
year = {2010},
url = {https://doi.org/10.1021/ci100241y},
doi = {10.1021/CI100241Y},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VolkamerGGR10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangH10,
author = {Junmei Wang and
Tingjun Hou},
title = {Drug and Drug Candidate Building Block Analysis},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {1},
pages = {55--67},
year = {2010},
url = {https://doi.org/10.1021/ci900398f},
doi = {10.1021/CI900398F},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WangH10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangMLR10,
author = {Qi Wang and
Robert H. Mach and
Robert R. Luedtke and
David E. Reichert},
title = {Subtype Selectivity of Dopamine Receptor Ligands: Insights from Structure
and Ligand-Based Methods},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {11},
pages = {1970--1985},
year = {2010},
url = {https://doi.org/10.1021/ci1002747},
doi = {10.1021/CI1002747},
timestamp = {Tue, 27 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WangMLR10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangWW10,
author = {Ying Wang and
Dongqing Wei and
Jing{-}Fang Wang},
title = {Molecular Dynamics Studies on {T1} Lipase: Insight into a Double-Flap
Mechanism},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {5},
pages = {875--878},
year = {2010},
url = {https://doi.org/10.1021/ci900458u},
doi = {10.1021/CI900458U},
timestamp = {Mon, 25 Jan 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WangWW10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WarnerGS10,
author = {Daniel J. Warner and
Edward J. Griffen and
Stephen A. St{-}Gallay},
title = {WizePairZ: {A} Novel Algorithm to Identify, Encode, and Exploit Matched
Molecular Pairs with Unspecified Cores in Medicinal Chemistry},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {8},
pages = {1350--1357},
year = {2010},
url = {https://doi.org/10.1021/ci100084s},
doi = {10.1021/CI100084S},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WarnerGS10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WassermannB10,
author = {Anne Mai Wassermann and
J{\"{u}}rgen Bajorath},
title = {Chemical Substitutions That Introduce Activity Cliffs Across Different
Compound Classes and Biological Targets},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {7},
pages = {1248--1256},
year = {2010},
url = {https://doi.org/10.1021/ci1001845},
doi = {10.1021/CI1001845},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WassermannB10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WassermannNVB10,
author = {Anne Mai Wassermann and
Britta Nisius and
Martin Vogt and
J{\"{u}}rgen Bajorath},
title = {Identification of Descriptors Capturing Compound Class-Specific Features
by Mutual Information Analysis},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {11},
pages = {1935--1940},
year = {2010},
url = {https://doi.org/10.1021/ci100319n},
doi = {10.1021/CI100319N},
timestamp = {Mon, 30 Nov 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WassermannNVB10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WattsDMSFS10,
author = {K. Shawn Watts and
Pranav Dalal and
Robert B. Murphy and
Woody Sherman and
Richard A. Friesner and
John C. Shelley},
title = {ConfGen: {A} Conformational Search Method for Efficient Generation
of Bioactive Conformers},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {4},
pages = {534--546},
year = {2010},
url = {https://doi.org/10.1021/ci100015j},
doi = {10.1021/CI100015J},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WattsDMSFS10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WawerB10,
author = {Mathias Wawer and
J{\"{u}}rgen Bajorath},
title = {Similarity-Potency Trees: {A} Method to Search for {SAR} Information
in Compound Data Sets and Derive {SAR} Rules},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {8},
pages = {1395--1409},
year = {2010},
url = {https://doi.org/10.1021/ci100197b},
doi = {10.1021/CI100197B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WawerB10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WeiZSDL10,
author = {Dengguo Wei and
Hao Zheng and
Naifang Su and
Minghua Deng and
Luhua Lai},
title = {Binding Energy Landscape Analysis Helps to Discriminate True Hits
from High-Scoring Decoys in Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {10},
pages = {1855--1864},
year = {2010},
url = {https://doi.org/10.1021/ci900463u},
doi = {10.1021/CI900463U},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WeiZSDL10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WeillR10,
author = {Nathanael Weill and
Didier Rognan},
title = {Alignment-Free Ultra-High-Throughput Comparison of Druggable Protein-Ligand
Binding Sites},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {1},
pages = {123--135},
year = {2010},
url = {https://doi.org/10.1021/ci900349y},
doi = {10.1021/CI900349Y},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WeillR10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WhiteW10,
author = {David H. White and
Richard C. Wilson},
title = {Generative Models for Chemical Structures},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {7},
pages = {1257--1274},
year = {2010},
url = {https://doi.org/10.1021/ci9004089},
doi = {10.1021/CI9004089},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WhiteW10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WichapongLPKS10,
author = {Kanin Wichapong and
Michael Lawson and
Somsak Pianwanit and
Sirirat Kokpol and
Wolfgang Sippl},
title = {Postprocessing of Protein-Ligand Docking Poses Using Linear Response
{MM-PB/SA:} Application to Wee1 Kinase Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {9},
pages = {1574--1588},
year = {2010},
url = {https://doi.org/10.1021/ci1002153},
doi = {10.1021/CI1002153},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WichapongLPKS10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XueZXLJS10,
author = {Mengzhu Xue and
Mingyue Zheng and
Bing Xiong and
Yanlian Li and
Hualiang Jiang and
Jingkang Shen},
title = {Knowledge-Based Scoring Functions in Drug Design. 1. Developing a
Target-Specific Method for Kinase-Ligand Interactions},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {8},
pages = {1378--1386},
year = {2010},
url = {https://doi.org/10.1021/ci100182c},
doi = {10.1021/CI100182C},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/XueZXLJS10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YoshidaMHC10,
author = {Tatsusada Yoshida and
Yohei Munei and
Seiji Hitaoka and
Hiroshi Chuman},
title = {Correlation Analyses on Binding Affinity of Substituted Benzenesulfonamides
with Carbonic Anhydrase Using ab Initio {MO} Calculations on Their
Complex Structures},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {5},
pages = {850--860},
year = {2010},
url = {https://doi.org/10.1021/ci100068w},
doi = {10.1021/CI100068W},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YoshidaMHC10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Yu10,
author = {Melvin J. Yu},
title = {Predicting Total Clearance in Humans from Chemical Structure},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {7},
pages = {1284--1295},
year = {2010},
url = {https://doi.org/10.1021/ci1000295},
doi = {10.1021/CI1000295},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Yu10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YuKES10,
author = {Haiying Yu and
Ralph K{\"{u}}hne and
Ralf{-}Uwe Ebert and
Gerrit Sch{\"{u}}{\"{u}}rmann},
title = {Comparative Analysis of {QSAR} Models for Predicting p\emph{K}\({}_{\mbox{a}}\)
of Organic Oxygen Acids and Nitrogen Bases from Molecular Structure},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {11},
pages = {1949--1960},
year = {2010},
url = {https://doi.org/10.1021/ci100306k},
doi = {10.1021/CI100306K},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YuKES10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangGRPW10,
author = {Xiaohua Zhang and
Alan C. Gibbs and
Charles H. Reynolds and
Martin B. Peters and
Lance M. Westerhoff},
title = {Quantum Mechanical Pairwise Decomposition Analysis of Protein Kinase
{B} Inhibitors: Validating a New Tool for Guiding Drug Design},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {4},
pages = {651--661},
year = {2010},
url = {https://doi.org/10.1021/ci9003333},
doi = {10.1021/CI9003333},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangGRPW10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangLWZWRCLYF10,
author = {Qingye Zhang and
Ding Li and
Pei Wei and
Jie Zhang and
Jian Wan and
Yangliang Ren and
Zhigang Chen and
Deli Liu and
Ziniu Yu and
Lingling Feng},
title = {Structure-Based Rational Screening of Novel Hit Compounds with Structural
Diversity for Cytochrome {P450} Sterol 14{\(\alpha\)}-Demethylase
from Penicillium digitatum},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {2},
pages = {317--325},
year = {2010},
url = {https://doi.org/10.1021/ci900425t},
doi = {10.1021/CI900425T},
timestamp = {Mon, 14 Feb 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangLWZWRCLYF10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhaoLYHFHZ10,
author = {Yaxue Zhao and
Xuefeng Lu and
Chao{-}Yie Yang and
Zhimin Huang and
Wei Fu and
Tingjun Hou and
Jian Zhang},
title = {Computational Modeling Toward Understanding Agonist Binding on Dopamine
3},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {9},
pages = {1633--1643},
year = {2010},
url = {https://doi.org/10.1021/ci1002119},
doi = {10.1021/CI1002119},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhaoLYHFHZ10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhouTRS10,
author = {Peng Zhou and
Feifei Tian and
Yanrong Ren and
Zhicai Shang},
title = {Systematic Classification and Analysis of Themes in Protein-DNA Recognition},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {8},
pages = {1476--1488},
year = {2010},
url = {https://doi.org/10.1021/ci100145d},
doi = {10.1021/CI100145D},
timestamp = {Wed, 20 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhouTRS10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhouZJK10,
author = {Yingyao Zhou and
Bin Zhou and
Shumei Jiang and
Frederick J. King},
title = {Chemical-Text Hybrid Search Engines},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {1},
pages = {47--54},
year = {2010},
url = {https://doi.org/10.1021/ci900380s},
doi = {10.1021/CI900380S},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhouZJK10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZuoGM10,
author = {Zhili Zuo and
Neha Gandhi and
Ricardo L. Mancera},
title = {Calculations of the Free Energy of Interaction of the c-Fos-c-Jun
Coiled Coil: Effects of the Solvation Model and the Inclusion of Polarization
Effects},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {12},
pages = {2201--2212},
year = {2010},
url = {https://doi.org/10.1021/ci100321h},
doi = {10.1021/CI100321H},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZuoGM10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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